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Publication list for members of
E165 - Institute of Materials Chemistry
E165-03 Theoretical Chemistry
as authors or essentially involved persons
Printed Original Contributions
2012 - 2012

16 records

1. Z. Li, R. Laskowski, T. Iitaka, T. Tohyama:
   "First-principles calculation of helical spin order in iron perovskite SrFeO₃ and BaFeO₃";
   Physical Review B, 85 (2012), 134419.
   
   
2. X. Rocquefelte, K. Schwarz, P. Blaha:
   "Theoretical investigations of the magnetic exchange interactions in copper(ii) oxides under chemical and physical pressures";
   Scientific Reports, 2 (2012), 759.
   
   More information
   
   
3. V.N. Strocov, M. Shi, M. Kobayashi, C. Monney, X. Wang, J. Krempasky, T. Schmitt, L. Patthey, H. Berger, P. Blaha:
   "Three-Dimensional Electron Realm in VSe₂ by Soft-X-Ray Photoelectron Spectroscopy: Origin of Charge-Density Waves";
   Physical Review Letters, 109 (2012), 086401.
   
   
4. H. Koch, R. Laskowski, P. Blaha, K. Schwarz:
   "Adsorption of small gold clusters on the h-BN/Rh(111) nanomesh";
   Physical Review B, 86 (2012), 155404.
   
   
5. F. Tran, D. Koller, P. Blaha:
   "Application of screened hybrid functionals to the bulk transition metals Rh, Pd, and Pt";
   Physical Review B, 86 (2012), 134406.
   
   
6. E. Kabliman, A. Ruban, P. Blaha, O. Peil, K. Schwarz:
   "Ab Initio Study of Lattice Site Occupancies in Binary Phases Using a Single-Site Mean Field Model";
   Applied Sciences, 2 (2012), 654 - 668.
   
   
7. L. Ortenzi, I. Mazin, P. Blaha, L. Boeri:
   "Accounting for spin fluctuations beyond local spin density approximation in the density functional theory";
   Physical Review B, 86 (2012), 064437.
   
   
8. R. Laskowski, P. Blaha:
   "Origin of NMR shielding in fluorides";
   Physical Review B, 85 (2012), 245117.
   
   
9. A. Botana, F. Tran, V. Pardo, D. Baldomir, P. Blaha:
   "Electronic structure of CrN: A comparison between different exchange correlation potentials";
   Physical Review B, 85 (2012), 235118.
   
   
10. W. Hetaba, P. Blaha, F. Tran, P. Schattschneider:
    "Calculating energy loss spectra of NiO: Advantages of the modified Becke-Johnson potential";
    Physical Review B, 85 (2012), 205108.
    
    
11. H. Hsu, P. Blaha, R. Wentzcovitch:
    "Ferromagnetic insulating state in tensile-strained LaCoO₃ thin films from LDA+U calculations";
    Physical Review B, 85 (2012), 140404.
    
    
12. D. Koller, F. Tran, P. Blaha:
    "Improving the modified Becke-Johnson exchange potential";
    Physical Review B, 85 (2012), 155109.
    
    
13. F. Tran:
    "On the accuracy of the non-self-consistent calculation of the electronic structure of solids with hybrid functionals";
    Physics Letters A, 376 (2012), 879 - 882.
    
    
14. R. Laskowski, P. Blaha:
    "Calculations of NMR chemical shifts with APW-based methods";
    Physical Review B, 85 (2012), 035132.
    
    

1. K. Schwarz, P. Blaha:
   "Electronic Structure of Solids and Surfaces with WIEN2k";
   in: "Practical Aspects of Computational Chemistry I", Springer Science + Business Media, 2012, (invited), ISBN: 978-94-007-0918-8, 191 - 207.
   
   

1. W. Hetaba, S. Löffler, P. Blaha, F. Tran, M. Stöger-Pollach:
   "EELS of NiO: Advantages of core-hole calculations using the modified Becke-Johnson potential";
   Poster: 15th European Microscopy Congress, Manchester, UK; 09-16-2012 - 09-21-2012; in: "Proceedings of the 15th European Microscopy Congress", D.J. Stokes, W.M. Rainforth (ed.); The Royal Microscopical Society, Vol. 2: Physical Sciences: Tools and Techniques (2012), ISBN: 978-0-9502463-6-9; 707 - 708.